GENERAL INFO
Title:
000114902
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90037
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 7 Cl 2 N 1 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1584.82814999
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2851
-0.7032
-0.9655
2.5785
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1959
-115.9193
-106.4260
1.4171
5.0055
3.7399
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1584.82814012
Eh
Zero-point correction
0.152706
Eh
Thermal correction to Energy
0.167183
Eh
Thermal correction to Enthalpy
0.168127
Eh
Thermal correction to Gibbs Free Energy
0.109234
Eh
Sum of electronic and zero-point Energies
-1584.675434
Eh
Sum of electronic and thermal Energies
-1584.660957
Eh
Sum of electronic and thermal Enthalpies
-1584.660013
Eh
Sum of electronic and thermal Free Energies
-1584.718906
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9613
44.2836
74.6035
87.0410
121.7789
157.4588
160.6175
197.6908
223.1625
245.4259
274.7894
301.0540
359.7682
381.3930
390.8503
412.2335
437.6545
458.3808
510.5620
527.6669
561.7646
589.0328
599.7353
618.4378
668.2168
718.5093
757.2341
771.3462
861.8499
871.1378
873.6923
885.8557
958.4538
982.0434
1001.9279
1032.1200
1046.2790
1101.3389
1115.8328
1135.8565
1149.8653
1176.8223
1214.0406
1263.7944
1267.9216
1297.7590
1327.5468
1366.1079
1376.3124
1421.6294
1433.5502
1443.6368
1568.1127
1598.1679
1635.2017
1701.4915
2969.0562
3032.3854
3108.3153
3189.1417
3204.4780
3211.3560
3533.6614
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2998
0.7905
-0.8583
2.5789
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.2629
-115.0578
-107.4401
2.1476
-5.1610
-4.6262
Report data
This HTML file